GENERAL INFO

Title: 000040556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.080627649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4793 2.4459 0.7404 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6017 -94.6125 -83.8047 6.3798 1.0371 -2.6331

JOB |

Energies

Energy Value Units
SCF Done: -516.080643467 Eh
Zero-point correction 0.231981 Eh
Thermal correction to Energy 0.246113 Eh
Thermal correction to Enthalpy 0.247058 Eh
Thermal correction to Gibbs Free Energy 0.187544 Eh
Sum of electronic and zero-point Energies -515.848662 Eh
Sum of electronic and thermal Energies -515.834530 Eh
Sum of electronic and thermal Enthalpies -515.833586 Eh
Sum of electronic and thermal Free Energies -515.893099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4121 0.5971 0.8258 3.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6963 -85.3775 -83.8652 4.9415 1.8188 -1.4637

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